6-methyl-4-methylimino-2,2-dioxo-2λ6-thia-3,5,8-triazabicyclo[7.3.1]trideca-1(12),5,9(13),10-tetraen-7-one

C11H12N4O3S — CID 174150315

IUPAC6-methyl-4-methylimino-2,2-dioxo-2λ6-thia-3,5,8-triazabicyclo[7.3.1]trideca-1(12),5,9(13),10-tetraen-7-one
SMILESC/N=C1/N=C(C)C(=O)Nc2cccc(c2)S(=O)(=O)N1
InChIInChI=1S/C11H12N4O3S/c1-7-10(16)14-8-4-3-5-9(6-8)19(17,18)15-11(12-2)13-7/h3-6H,1-2H3,(H,12,15)(H,14,16)
InChIKeyIRMZBCAUTJVPKQ-UHFFFAOYSA-N
MW280.31 g/mol
LogP0.36
Rot. Bonds

About 6-methyl-4-methylimino-2,2-dioxo-2λ6-thia-3,5,8-triazabicyclo[7.3.1]trideca-1(12),5,9(13),10-tetraen-7-one

6-methyl-4-methylimino-2,2-dioxo-2λ6-thia-3,5,8-triazabicyclo[7.3.1]trideca-1(12),5,9(13),10-tetraen-7-one (PubChem CID 174150315) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is 6-methyl-4-methylimino-2,2-dioxo-2λ6-thia-3,5,8-triazabicyclo[7.3.1]trideca-1(12),5,9(13),10-tetraen-7-one.

Molecular Properties

Compound Name6-methyl-4-methylimino-2,2-dioxo-2λ6-thia-3,5,8-triazabicyclo[7.3.1]trideca-1(12),5,9(13),10-tetraen-7-one
PubChem CID174150315
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Name6-methyl-4-methylimino-2,2-dioxo-2λ6-thia-3,5,8-triazabicyclo[7.3.1]trideca-1(12),5,9(13),10-tetraen-7-one
SMILESC/N=C1/N=C(C)C(=O)Nc2cccc(c2)S(=O)(=O)N1
InChIInChI=1S/C11H12N4O3S/c1-7-10(16)14-8-4-3-5-9(6-8)19(17,18)15-11(12-2)13-7/h3-6H,1-2H3,(H,12,15)(H,14,16)
InChIKeyIRMZBCAUTJVPKQ-UHFFFAOYSA-N
XLogP0.36
TPSA99.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-methylimino-2,2-dioxo-2λ6-thia-3,5,8-triazabicyclo[7.3.1]trideca-1(12),5,9(13),10-tetraen-7-one?
The IUPAC name of 6-methyl-4-methylimino-2,2-dioxo-2λ6-thia-3,5,8-triazabicyclo[7.3.1]trideca-1(12),5,9(13),10-tetraen-7-one (CID 174150315) is 6-methyl-4-methylimino-2,2-dioxo-2λ6-thia-3,5,8-triazabicyclo[7.3.1]trideca-1(12),5,9(13),10-tetraen-7-one.
What is the SMILES notation for 6-methyl-4-methylimino-2,2-dioxo-2λ6-thia-3,5,8-triazabicyclo[7.3.1]trideca-1(12),5,9(13),10-tetraen-7-one?
The canonical SMILES for 6-methyl-4-methylimino-2,2-dioxo-2λ6-thia-3,5,8-triazabicyclo[7.3.1]trideca-1(12),5,9(13),10-tetraen-7-one is C/N=C1/N=C(C)C(=O)Nc2cccc(c2)S(=O)(=O)N1.
What is the InChIKey of 6-methyl-4-methylimino-2,2-dioxo-2λ6-thia-3,5,8-triazabicyclo[7.3.1]trideca-1(12),5,9(13),10-tetraen-7-one?
The InChIKey is IRMZBCAUTJVPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c1-7-10(16)14-8-4-3-5-9(6-8)19(17,18)15-11(12-2)13-7/h3-6H,1-2H3,(H,12,15)(H,14,16).
What are the key properties of 6-methyl-4-methylimino-2,2-dioxo-2λ6-thia-3,5,8-triazabicyclo[7.3.1]trideca-1(12),5,9(13),10-tetraen-7-one?
6-methyl-4-methylimino-2,2-dioxo-2λ6-thia-3,5,8-triazabicyclo[7.3.1]trideca-1(12),5,9(13),10-tetraen-7-one has a molecular weight of 280.31 g/mol, XLogP of 0.36, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-methylimino-2,2-dioxo-2λ6-thia-3,5,8-triazabicyclo[7.3.1]trideca-1(12),5,9(13),10-tetraen-7-one is sourced from PubChem (CID 174150315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).